ezuq

Put error bars on your microkinetic model.

It's a Python package to help you run uncertainty quantification on a microkinetic model. It helps you propagate uncertainty through your model to put error bars on the outputs like the jet-stirred reactor example below:

The examples use combustion-type experiments: ignition delays (rapid compression machine/shock tube), flame speeds (burner), and species concentrations (jet-stirred reactor).

From source

1. Clone Repo
2. conda env create -f environment.yaml # you can skip this if you've already installed an rmg_env
3. pip install -e .

From conda: conda install sharris7::ezuq

1. Provide a microkinetic model with covariance matrices of the species/reaction uncertainties.
2. Configure your reactor simulation.
3. Run initial screening to find the most important parameters.
4. Run global sampling to estimate model uncertainty.
5. Make nice plots of the results.